Selective separation of methanol-water mixture using functionalized boron nitride nanosheet membrane: a computer simulation study

چکیده مقاله

The separation of alcohol-water mixture from each other is one of the significant subjects for scientists in the pharmacy and engineering fields owing to economic savings. In this research, the separation of methanol-water mixture was investigated using molecular dynamics (MD) simulations method. The MD results explain the mechanisms of solvent separation from each other in the atomic-scale perspective. As a separator membrane for separation of methanol from water, boron nitride nanosheets (BNNS) with two various functionalized pores was applied. In these systems, in the normal conditions, solvation separation phenomenon did not occur. Therefore, external pressure was applied to the simulation box. Each of methanol and water molecules passed through a specific functionalized pore of BNNS, so that these pores acted as a selective membrane to separate them from each other. Results were confirmed with the calculation of potential of mean force for each solvent in both pores. The separation of the methanol-water mixture using functionalized BNNS was dependent on the amount of applied pressure and the pore size and chemical group on the edge pores. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.